DFT Calculation of Band Structure of Carbon Chain Pulled from Graphene
Abstract
A linear chain of five atoms of carbon is optimized for the minimum energy to determine the distance between atoms and its band structure is calculated. In the LDA the gap energy is found to vary from 4.66 eV at Q (0, 0.5, 0.5) to 22.86 eV at F (0, 0.5, 0). An incomplete hexagon with 5 atoms is attached to a linear chain which gives the gap of 1.14 eV at F point and 2.25 eV at Z (0, 0, 0.5). When two incomplete hexagons are attached to the two ends of the linear chain, the gap varies from 0.49 eV to 0.84 eV. The Fermi energy for the linear chain is 6.68 eV. For one incomplete hexagon attached to the chain it is 4.70 eV and for two incomplete hexagons attached to both the ends of the chain it is 4.34 eV. Thus the Fermi energy reduces in attaching hexagons to the chain. The energy gap is very large for the linear chain and much reduced values are found for hexagons attached to the chain.
 Publication:

Progress of Physics Research in Malaysia: PERFIK2009
 Pub Date:
 July 2010
 DOI:
 10.1063/1.3469647
 Bibcode:
 2010AIPC.1250..241Z
 Keywords:

 carbon compounds;
 band structure;
 density functional theory;
 binding energy;
 81.05.ue;
 71.20.Mq;
 71.15.Mb;
 71.15.Nc;
 Elemental semiconductors;
 Density functional theory local density approximation gradient and other corrections;
 Total energy and cohesive energy calculations